5-[2-[3-fluoro-4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione

C15H13FN4O3 — CID 166951803

IUPAC5-[2-[3-fluoro-4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1cc(-c2ccc(CCc3c[nH]c(=O)c(=O)[nH]3)cc2F)[nH][nH]1
InChIInChI=1S/C15H13FN4O3/c16-11-5-8(1-3-9-7-17-14(22)15(23)18-9)2-4-10(11)12-6-13(21)20-19-12/h2,4-7H,1,3H2,(H,17,22)(H,18,23)(H2,19,20,21)
InChIKeyQELVHZRUTQGPGD-UHFFFAOYSA-N
MW316.29 g/mol
LogP0.67
Rot. Bonds4

About 5-[2-[3-fluoro-4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione

5-[2-[3-fluoro-4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione (PubChem CID 166951803) has the molecular formula C15H13FN4O3 and a molecular weight of 316.29 g/mol. Its IUPAC name is 5-[2-[3-fluoro-4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione.

Molecular Properties

Compound Name5-[2-[3-fluoro-4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione
PubChem CID166951803
Molecular FormulaC15H13FN4O3
Molecular Weight316.29 g/mol
Exact Mass316.10
IUPAC Name5-[2-[3-fluoro-4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1cc(-c2ccc(CCc3c[nH]c(=O)c(=O)[nH]3)cc2F)[nH][nH]1
InChIInChI=1S/C15H13FN4O3/c16-11-5-8(1-3-9-7-17-14(22)15(23)18-9)2-4-10(11)12-6-13(21)20-19-12/h2,4-7H,1,3H2,(H,17,22)(H,18,23)(H2,19,20,21)
InChIKeyQELVHZRUTQGPGD-UHFFFAOYSA-N
XLogP0.67
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-fluoro-4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione?
The IUPAC name of 5-[2-[3-fluoro-4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione (CID 166951803) is 5-[2-[3-fluoro-4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione.
What is the SMILES notation for 5-[2-[3-fluoro-4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione?
The canonical SMILES for 5-[2-[3-fluoro-4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione is O=c1cc(-c2ccc(CCc3c[nH]c(=O)c(=O)[nH]3)cc2F)[nH][nH]1.
What is the InChIKey of 5-[2-[3-fluoro-4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione?
The InChIKey is QELVHZRUTQGPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O3/c16-11-5-8(1-3-9-7-17-14(22)15(23)18-9)2-4-10(11)12-6-13(21)20-19-12/h2,4-7H,1,3H2,(H,17,22)(H,18,23)(H2,19,20,21).
What are the key properties of 5-[2-[3-fluoro-4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione?
5-[2-[3-fluoro-4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione has a molecular weight of 316.29 g/mol, XLogP of 0.67, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-fluoro-4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]ethyl]-1,4-dihydropyrazine-2,3-dione is sourced from PubChem (CID 166951803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).